Basic Information
Formula
CdCo3N
MP-ID
mp-1017553
Elements
3
Sites
5
Density
8.7885
g/cm³
Volume
57.29
ų
Cell a
3.8550
Å
Cell b
3.8550
Å
Cell c
3.8550
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 11)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.07 | 3.8550 | 5.4 | (1,0,0) |
| 32.86 | 2.7259 | 14.3 | (1,1,0) |
| 40.53 | 2.2257 | 100.0 | (1,1,1) |
| 47.15 | 1.9275 | 55.9 | (2,0,0) |
| 53.12 | 1.7240 | 2.8 | (2,1,0) |
| 58.66 | 1.5738 | 4.9 | (2,1,1) |
| 68.89 | 1.3630 | 32.7 | (2,2,0) |
| 73.73 | 1.2850 | 1.5 | (2,2,1) |
| 78.45 | 1.2191 | 2.1 | (3,1,0) |
| 83.10 | 1.1623 | 33.5 | (3,1,1) |
| 87.69 | 1.1129 | 11.2 | (2,2,2) |
Energy Properties
Formation Energy/atom
-0.02028
eV/atom
Energy/atom
-6.15999
eV/atom
Energy above Hull
0.0039
eV/atom
Uncorrected Energy
-6.0878
eV/atom
Volume/atom
11.46
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.3160
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.057880
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.200
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.697
Family
Co-based Alloy
Matrix Element
Co · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1017553
Reference Citation
The crystal structure and related material properties of CdCo3N were obtained from the Materials Project database (MP-ID: mp-1017553, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_CdCo3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85504400
_cell_length_b 3.85504400
_cell_length_c 3.85504400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdCo3N
_chemical_formula_sum 'Cd1 Co3 N1'
_cell_volume 57.29121305
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.00000000 0.00000000 0.00000000 1.0
Co Co1 1 0.50000000 0.50000000 0.00000000 1.0
Co Co2 1 0.50000000 0.00000000 0.50000000 1.0
Co Co3 1 0.00000000 0.50000000 0.50000000 1.0
N N4 1 0.50000000 0.50000000 0.50000000 1.0
